ALCHEMICAL_CHANGE

Controls the calculation of delta free energies with the alchemical change method. [Edit on GitHub]

Keywords

EPS_CONV

Type: real
Default: 1.00000000E-002
Usage: EPS_CONV

Description: Set the relative tolerance for the convergence of the free energy derivative

NEQUIL_STEPS

Type: integer
Default: 0
Usage: NEQUIL_STEPS

Description: Set the number of equilibration steps, skipped to compute averages

PARAMETER

Type: string
Usage: PARAMETERS k

Description: Defines the perturbing parameter of the alchemical change transformation

WEIGHTING_FUNCTION

Type: string
Default: 0
Usage: WEIGHTING_FUNCTION (E1+E2-LOG(E1/E2))

Description: Specifies the weighting function (umbrella potential, part of the mixing function)